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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C4H10O (Methyl propyl ether)

Other names
1-Methoxypropane; α-Methoxy propane; Ether, methyl propyl; Methyl n-propyl ether; Methyl propyl ether; Metopryl; n-C3H7OCH3; Neothyl; Propane, 1-methoxy-; UN 2612; ether; alpha-Methoxy propane;
INChI
InChI=1/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   185  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   179  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x153  
Internal Coordinates bond lengths bond angles x153x
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  171 
Point Group  173 
Vibrations Vibrational Frequencies vibrations  171 
Vibrational Intensities  170 
Zero-point energies  171 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  151 
Quadrupole quadrupole  146 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1